Ethanethiol, 2-(4-(2,3-xylyloxy)butyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
21224-89-5- Standard SMILES
Cc1cccc(OCCCCNCCSS(=O)(=O)O)c1C- InChIKey
MPDLYBOYKQTXQZ-UHFFFAOYSA-N- Molecular formula
- C14H23NO4S2
- Average molar mass
- 333.5 g/mol
- Monoisotopic mass
- 333.10685056
Names & identifiers
- Preferred name
- Ethanethiol, 2-(4-(2,3-xylyloxy)butyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1,2-dimethyl-3-[4-(2-sulfosulfanylethylamino)butoxy]benzene
- English name
- 2-[4-(2,3-Xylyloxy)butyl]aminoethanethiol sulfate
- Molecular formula
- C14H23NO4S2
- Molecular weight
- 333.47
Names & synonyms
WR 4769BRN 2154494S-2-((4-(2,3-Xylyloxy)butyl)amino)ethyl thiosulfate21224-89-5Thiosulfuric acid, S-(2-((4-(2,3-xylyl)butyl)amino)ethyl) ester2-((4-(2,3-Xylyloxy)butyl)amino)ethanethiol hydrogen sulfate (ester)Ethanethiol, 2-(4-(2,3-xylyloxy)butyl)amino-, hydrogen sulfate (ester)RefChem:340404s-(2-{[4-(2,3-dimethylphenoxy)butyl]amino}ethyl) hydrogen sulfurothioateDTXSID309436382-[4-(2,3-Xylyloxy)butyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[4-(2,3-dimethylphenoxy)butyl]amino]ethyl] ester
Database identifiers
- CAS
21224-89-5- PubChem CID
- 210382
- DTXSID
DTXSID30943638- Nikkaji
- J87.836G
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 370
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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